GENERAL INFO

Title: 000028676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1033.90814848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5355 3.3948 -1.1887 3.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2414 -134.1446 -140.2345 -0.1043 7.3802 2.1377

JOB |

Energies

Energy Value Units
SCF Done: -1033.90813990 Eh
Zero-point correction 0.379475 Eh
Thermal correction to Energy 0.399780 Eh
Thermal correction to Enthalpy 0.400724 Eh
Thermal correction to Gibbs Free Energy 0.326579 Eh
Sum of electronic and zero-point Energies -1033.528665 Eh
Sum of electronic and thermal Energies -1033.508360 Eh
Sum of electronic and thermal Enthalpies -1033.507416 Eh
Sum of electronic and thermal Free Energies -1033.581561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7718 3.3658 -1.1411 3.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8023 -133.7366 -140.9379 0.4572 6.7187 2.5957

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